USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 181 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 CYS SG : rot 120:sc= 0.376 USER MOD Set 1.2: A 18 CYS SG : rot -45:sc= 1.12 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.707 K(o=2.5,f=-5.5!) USER MOD Set 1.4: A 32 GLN : amide:sc= -0.0252 X(o=2.5,f=2.3) USER MOD Set 1.5: A 35 HIS : no HD1:sc= 0.337 K(o=2.5,f=-3.1!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 165:sc= -0.0225 (180deg=-0.255) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.265 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 HIS : no HD1:sc= -0.124 X(o=-0.12,f=-0.0012) USER MOD Single : A 33 GLN : amide:sc= -0.219 X(o=-0.22,f=-0.021) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -3.510 15.346 -2.946 1.00 0.00 N ATOM 125 CA PRO A 12 -2.935 14.902 -4.220 1.00 0.00 C ATOM 126 C PRO A 12 -2.493 13.444 -4.179 1.00 0.00 C ATOM 127 O PRO A 12 -2.626 12.717 -5.164 1.00 0.00 O ATOM 128 CB PRO A 12 -1.726 15.823 -4.404 1.00 0.00 C ATOM 129 CG PRO A 12 -1.352 16.237 -3.022 1.00 0.00 C ATOM 130 CD PRO A 12 -2.639 16.306 -2.248 1.00 0.00 C ATOM 0 HA PRO A 12 -3.657 14.957 -5.034 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.904 15.304 -4.898 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.976 16.686 -5.022 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.664 15.521 -2.573 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.847 17.203 -3.027 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.495 16.031 -1.203 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.060 17.311 -2.258 1.00 0.00 H new ATOM 138 N TYR A 13 -1.967 13.021 -3.035 1.00 0.00 N ATOM 139 CA TYR A 13 -1.503 11.649 -2.867 1.00 0.00 C ATOM 140 C TYR A 13 -2.606 10.769 -2.288 1.00 0.00 C ATOM 141 O TYR A 13 -3.510 11.252 -1.606 1.00 0.00 O ATOM 142 CB TYR A 13 -0.274 11.612 -1.957 1.00 0.00 C ATOM 143 CG TYR A 13 0.822 12.562 -2.382 1.00 0.00 C ATOM 144 CD1 TYR A 13 1.794 12.170 -3.294 1.00 0.00 C ATOM 145 CD2 TYR A 13 0.888 13.852 -1.870 1.00 0.00 C ATOM 146 CE1 TYR A 13 2.799 13.034 -3.684 1.00 0.00 C ATOM 147 CE2 TYR A 13 1.888 14.724 -2.256 1.00 0.00 C ATOM 148 CZ TYR A 13 2.841 14.310 -3.163 1.00 0.00 C ATOM 149 OH TYR A 13 3.839 15.175 -3.548 1.00 0.00 O ATOM 0 H TYR A 13 -1.851 13.609 -2.210 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.231 11.261 -3.849 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.579 11.854 -0.939 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.123 10.597 -1.938 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.763 11.172 -3.705 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.145 14.179 -1.158 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.547 12.712 -4.393 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.923 15.724 -1.850 1.00 0.00 H new ATOM 0 HH TYR A 13 3.723 16.033 -3.089 1.00 0.00 H new ATOM 159 N LYS A 14 -2.524 9.471 -2.564 1.00 0.00 N ATOM 160 CA LYS A 14 -3.513 8.520 -2.070 1.00 0.00 C ATOM 161 C LYS A 14 -3.110 7.089 -2.414 1.00 0.00 C ATOM 162 O LYS A 14 -2.560 6.829 -3.485 1.00 0.00 O ATOM 163 CB LYS A 14 -4.890 8.830 -2.661 1.00 0.00 C ATOM 164 CG LYS A 14 -6.024 8.073 -1.991 1.00 0.00 C ATOM 165 CD LYS A 14 -7.163 7.804 -2.960 1.00 0.00 C ATOM 166 CE LYS A 14 -8.442 7.432 -2.226 1.00 0.00 C ATOM 167 NZ LYS A 14 -9.257 8.632 -1.887 1.00 0.00 N ATOM 0 H LYS A 14 -1.783 9.054 -3.127 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.561 8.615 -0.985 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.079 9.900 -2.577 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.882 8.590 -3.724 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.649 7.128 -1.597 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.395 8.648 -1.142 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.338 8.689 -3.573 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.883 6.997 -3.637 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.032 6.755 -2.844 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.192 6.893 -1.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.120 8.336 -1.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.704 9.266 -1.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.517 9.133 -2.760 1.00 0.00 H new ATOM 181 N CYS A 15 -3.389 6.165 -1.501 1.00 0.00 N ATOM 182 CA CYS A 15 -3.057 4.761 -1.708 1.00 0.00 C ATOM 183 C CYS A 15 -3.961 4.139 -2.769 1.00 0.00 C ATOM 184 O CYS A 15 -5.172 4.357 -2.773 1.00 0.00 O ATOM 185 CB CYS A 15 -3.186 3.986 -0.396 1.00 0.00 C ATOM 186 SG CYS A 15 -3.008 2.182 -0.577 1.00 0.00 S ATOM 0 H CYS A 15 -3.844 6.364 -0.610 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.025 4.705 -2.056 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.431 4.347 0.302 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.158 4.202 0.047 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.002 1.772 0.136 1.00 0.00 H new ATOM 191 N SER A 16 -3.363 3.363 -3.668 1.00 0.00 N ATOM 192 CA SER A 16 -4.112 2.713 -4.736 1.00 0.00 C ATOM 193 C SER A 16 -4.251 1.217 -4.469 1.00 0.00 C ATOM 194 O SER A 16 -4.177 0.401 -5.388 1.00 0.00 O ATOM 195 CB SER A 16 -3.423 2.940 -6.083 1.00 0.00 C ATOM 196 OG SER A 16 -3.196 4.320 -6.313 1.00 0.00 O ATOM 0 H SER A 16 -2.362 3.170 -3.677 1.00 0.00 H new ATOM 0 HA SER A 16 -5.109 3.154 -4.767 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.474 2.404 -6.105 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.039 2.531 -6.884 1.00 0.00 H new ATOM 0 HG SER A 16 -2.753 4.439 -7.179 1.00 0.00 H new ATOM 202 N ASP A 17 -4.453 0.864 -3.204 1.00 0.00 N ATOM 203 CA ASP A 17 -4.603 -0.533 -2.814 1.00 0.00 C ATOM 204 C ASP A 17 -5.777 -0.706 -1.856 1.00 0.00 C ATOM 205 O ASP A 17 -6.571 -1.638 -1.992 1.00 0.00 O ATOM 206 CB ASP A 17 -3.317 -1.044 -2.163 1.00 0.00 C ATOM 207 CG ASP A 17 -2.349 -1.628 -3.172 1.00 0.00 C ATOM 208 OD1 ASP A 17 -1.749 -0.847 -3.939 1.00 0.00 O ATOM 209 OD2 ASP A 17 -2.193 -2.867 -3.197 1.00 0.00 O ATOM 0 H ASP A 17 -4.517 1.527 -2.431 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.802 -1.117 -3.713 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.833 -0.225 -1.631 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -3.566 -1.803 -1.421 1.00 0.00 H new ATOM 214 N CYS A 18 -5.881 0.196 -0.886 1.00 0.00 N ATOM 215 CA CYS A 18 -6.957 0.144 0.096 1.00 0.00 C ATOM 216 C CYS A 18 -7.820 1.400 0.027 1.00 0.00 C ATOM 217 O CYS A 18 -9.047 1.323 0.000 1.00 0.00 O ATOM 218 CB CYS A 18 -6.382 -0.016 1.505 1.00 0.00 C ATOM 219 SG CYS A 18 -5.304 1.356 2.028 1.00 0.00 S ATOM 0 H CYS A 18 -5.232 0.973 -0.759 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.583 -0.718 -0.135 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -7.205 -0.108 2.214 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.816 -0.947 1.552 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.487 1.658 1.063 1.00 0.00 H new ATOM 224 N GLY A 19 -7.167 2.559 -0.003 1.00 0.00 N ATOM 225 CA GLY A 19 -7.890 3.816 -0.069 1.00 0.00 C ATOM 226 C GLY A 19 -7.544 4.744 1.078 1.00 0.00 C ATOM 227 O GLY A 19 -8.335 4.920 2.005 1.00 0.00 O ATOM 0 H GLY A 19 -6.151 2.649 0.017 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.666 4.312 -1.014 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.962 3.616 -0.060 1.00 0.00 H new ATOM 231 N LYS A 20 -6.358 5.340 1.018 1.00 0.00 N ATOM 232 CA LYS A 20 -5.908 6.256 2.060 1.00 0.00 C ATOM 233 C LYS A 20 -5.228 7.479 1.452 1.00 0.00 C ATOM 234 O LYS A 20 -4.154 7.374 0.862 1.00 0.00 O ATOM 235 CB LYS A 20 -4.944 5.544 3.012 1.00 0.00 C ATOM 236 CG LYS A 20 -4.478 6.412 4.167 1.00 0.00 C ATOM 237 CD LYS A 20 -3.927 5.573 5.308 1.00 0.00 C ATOM 238 CE LYS A 20 -3.511 6.440 6.487 1.00 0.00 C ATOM 239 NZ LYS A 20 -4.666 7.184 7.063 1.00 0.00 N ATOM 0 H LYS A 20 -5.691 5.205 0.258 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.782 6.588 2.620 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.431 4.654 3.411 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.074 5.206 2.449 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.710 7.102 3.818 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.310 7.017 4.528 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.681 4.856 5.631 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.070 4.998 4.957 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.062 5.814 7.258 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.747 7.148 6.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.407 7.556 7.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.919 7.973 6.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.479 6.543 7.158 1.00 0.00 H new ATOM 253 N ALA A 21 -5.861 8.637 1.603 1.00 0.00 N ATOM 254 CA ALA A 21 -5.315 9.881 1.072 1.00 0.00 C ATOM 255 C ALA A 21 -4.188 10.406 1.955 1.00 0.00 C ATOM 256 O ALA A 21 -4.251 10.312 3.181 1.00 0.00 O ATOM 257 CB ALA A 21 -6.414 10.924 0.938 1.00 0.00 C ATOM 0 H ALA A 21 -6.752 8.741 2.088 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.902 9.676 0.084 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.993 11.847 0.541 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.184 10.556 0.261 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.853 11.117 1.917 1.00 0.00 H new ATOM 263 N PHE A 22 -3.158 10.959 1.324 1.00 0.00 N ATOM 264 CA PHE A 22 -2.015 11.499 2.052 1.00 0.00 C ATOM 265 C PHE A 22 -1.712 12.927 1.608 1.00 0.00 C ATOM 266 O PHE A 22 -1.812 13.256 0.426 1.00 0.00 O ATOM 267 CB PHE A 22 -0.785 10.614 1.841 1.00 0.00 C ATOM 268 CG PHE A 22 -1.003 9.180 2.230 1.00 0.00 C ATOM 269 CD1 PHE A 22 -1.554 8.281 1.331 1.00 0.00 C ATOM 270 CD2 PHE A 22 -0.659 8.732 3.495 1.00 0.00 C ATOM 271 CE1 PHE A 22 -1.756 6.960 1.686 1.00 0.00 C ATOM 272 CE2 PHE A 22 -0.858 7.412 3.855 1.00 0.00 C ATOM 273 CZ PHE A 22 -1.409 6.526 2.950 1.00 0.00 C ATOM 0 H PHE A 22 -3.091 11.045 0.310 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.265 11.514 3.113 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.492 10.657 0.792 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.046 11.017 2.420 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.829 8.616 0.342 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.231 9.421 4.208 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.185 6.269 0.976 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.583 7.074 4.843 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.568 5.495 3.231 1.00 0.00 H new ATOM 283 N THR A 23 -1.340 13.772 2.565 1.00 0.00 N ATOM 284 CA THR A 23 -1.024 15.164 2.274 1.00 0.00 C ATOM 285 C THR A 23 0.281 15.280 1.494 1.00 0.00 C ATOM 286 O THR A 23 0.414 16.128 0.611 1.00 0.00 O ATOM 287 CB THR A 23 -0.913 15.996 3.565 1.00 0.00 C ATOM 288 OG1 THR A 23 0.208 15.554 4.338 1.00 0.00 O ATOM 289 CG2 THR A 23 -2.183 15.882 4.394 1.00 0.00 C ATOM 0 H THR A 23 -1.250 13.516 3.548 1.00 0.00 H new ATOM 0 HA THR A 23 -1.842 15.554 1.668 1.00 0.00 H new ATOM 0 HB THR A 23 -0.773 17.040 3.286 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.273 16.089 5.156 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.080 16.478 5.301 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.030 16.247 3.814 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.350 14.839 4.663 1.00 0.00 H new ATOM 297 N ARG A 24 1.241 14.423 1.825 1.00 0.00 N ATOM 298 CA ARG A 24 2.536 14.430 1.156 1.00 0.00 C ATOM 299 C ARG A 24 2.836 13.068 0.537 1.00 0.00 C ATOM 300 O ARG A 24 2.231 12.060 0.904 1.00 0.00 O ATOM 301 CB ARG A 24 3.642 14.808 2.142 1.00 0.00 C ATOM 302 CG ARG A 24 3.324 16.042 2.970 1.00 0.00 C ATOM 303 CD ARG A 24 3.715 17.318 2.241 1.00 0.00 C ATOM 304 NE ARG A 24 5.137 17.346 1.910 1.00 0.00 N ATOM 305 CZ ARG A 24 5.652 18.096 0.943 1.00 0.00 C ATOM 306 NH1 ARG A 24 4.866 18.877 0.216 1.00 0.00 N ATOM 307 NH2 ARG A 24 6.956 18.066 0.702 1.00 0.00 N ATOM 0 H ARG A 24 1.146 13.715 2.553 1.00 0.00 H new ATOM 0 HA ARG A 24 2.500 15.173 0.359 1.00 0.00 H new ATOM 0 HB2 ARG A 24 3.822 13.968 2.812 1.00 0.00 H new ATOM 0 HB3 ARG A 24 4.566 14.979 1.590 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.258 16.064 3.198 1.00 0.00 H new ATOM 0 HG3 ARG A 24 3.852 15.989 3.922 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.128 17.407 1.327 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.470 18.180 2.862 1.00 0.00 H new ATOM 0 HE ARG A 24 5.770 16.757 2.452 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.863 18.903 0.399 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.264 19.452 -0.526 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.564 17.466 1.260 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.351 18.643 -0.041 1.00 0.00 H new ATOM 321 N LYS A 25 3.772 13.045 -0.406 1.00 0.00 N ATOM 322 CA LYS A 25 4.153 11.808 -1.076 1.00 0.00 C ATOM 323 C LYS A 25 4.559 10.743 -0.063 1.00 0.00 C ATOM 324 O LYS A 25 3.961 9.668 -0.004 1.00 0.00 O ATOM 325 CB LYS A 25 5.305 12.066 -2.051 1.00 0.00 C ATOM 326 CG LYS A 25 5.305 11.136 -3.252 1.00 0.00 C ATOM 327 CD LYS A 25 5.897 9.780 -2.907 1.00 0.00 C ATOM 328 CE LYS A 25 5.642 8.763 -4.009 1.00 0.00 C ATOM 329 NZ LYS A 25 6.548 8.969 -5.174 1.00 0.00 N ATOM 0 H LYS A 25 4.281 13.870 -0.723 1.00 0.00 H new ATOM 0 HA LYS A 25 3.289 11.444 -1.632 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.250 13.097 -2.400 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.251 11.959 -1.519 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.285 11.007 -3.614 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.876 11.588 -4.063 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.970 9.881 -2.745 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.466 9.421 -1.972 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.781 7.757 -3.614 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.605 8.836 -4.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.343 8.257 -5.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.397 9.920 -5.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.537 8.874 -4.866 1.00 0.00 H new ATOM 343 N SER A 26 5.579 11.048 0.734 1.00 0.00 N ATOM 344 CA SER A 26 6.066 10.116 1.743 1.00 0.00 C ATOM 345 C SER A 26 4.904 9.419 2.445 1.00 0.00 C ATOM 346 O SER A 26 4.764 8.199 2.375 1.00 0.00 O ATOM 347 CB SER A 26 6.931 10.849 2.770 1.00 0.00 C ATOM 348 OG SER A 26 8.146 11.291 2.191 1.00 0.00 O ATOM 0 H SER A 26 6.084 11.934 0.700 1.00 0.00 H new ATOM 0 HA SER A 26 6.671 9.360 1.242 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.383 11.703 3.169 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.144 10.187 3.609 1.00 0.00 H new ATOM 0 HG SER A 26 8.680 11.758 2.867 1.00 0.00 H new ATOM 354 N GLY A 27 4.072 10.205 3.122 1.00 0.00 N ATOM 355 CA GLY A 27 2.933 9.647 3.827 1.00 0.00 C ATOM 356 C GLY A 27 2.324 8.464 3.101 1.00 0.00 C ATOM 357 O GLY A 27 1.840 7.522 3.730 1.00 0.00 O ATOM 0 H GLY A 27 4.167 11.218 3.195 1.00 0.00 H new ATOM 0 HA2 GLY A 27 3.244 9.336 4.824 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.175 10.420 3.956 1.00 0.00 H new ATOM 361 N LEU A 28 2.346 8.512 1.773 1.00 0.00 N ATOM 362 CA LEU A 28 1.790 7.437 0.960 1.00 0.00 C ATOM 363 C LEU A 28 2.831 6.350 0.709 1.00 0.00 C ATOM 364 O LEU A 28 2.526 5.158 0.770 1.00 0.00 O ATOM 365 CB LEU A 28 1.281 7.989 -0.373 1.00 0.00 C ATOM 366 CG LEU A 28 1.163 6.981 -1.516 1.00 0.00 C ATOM 367 CD1 LEU A 28 -0.019 6.052 -1.288 1.00 0.00 C ATOM 368 CD2 LEU A 28 1.028 7.700 -2.850 1.00 0.00 C ATOM 0 H LEU A 28 2.743 9.284 1.237 1.00 0.00 H new ATOM 0 HA LEU A 28 0.956 6.997 1.506 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.301 8.437 -0.207 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.948 8.791 -0.690 1.00 0.00 H new ATOM 0 HG LEU A 28 2.072 6.380 -1.540 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.087 5.341 -2.112 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.119 5.511 -0.352 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.937 6.637 -1.237 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.945 6.966 -3.652 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.136 8.326 -2.837 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.906 8.323 -3.018 1.00 0.00 H new ATOM 380 N HIS A 29 4.060 6.769 0.428 1.00 0.00 N ATOM 381 CA HIS A 29 5.148 5.831 0.171 1.00 0.00 C ATOM 382 C HIS A 29 5.253 4.801 1.291 1.00 0.00 C ATOM 383 O HIS A 29 5.029 3.610 1.074 1.00 0.00 O ATOM 384 CB HIS A 29 6.472 6.581 0.026 1.00 0.00 C ATOM 385 CG HIS A 29 7.446 5.904 -0.889 1.00 0.00 C ATOM 386 ND1 HIS A 29 8.784 5.759 -0.588 1.00 0.00 N ATOM 387 CD2 HIS A 29 7.270 5.329 -2.101 1.00 0.00 C ATOM 388 CE1 HIS A 29 9.389 5.126 -1.578 1.00 0.00 C ATOM 389 NE2 HIS A 29 8.493 4.853 -2.508 1.00 0.00 N ATOM 0 H HIS A 29 4.328 7.752 0.372 1.00 0.00 H new ATOM 0 HA HIS A 29 4.932 5.308 -0.760 1.00 0.00 H new ATOM 0 HB2 HIS A 29 6.272 7.585 -0.348 1.00 0.00 H new ATOM 0 HB3 HIS A 29 6.927 6.692 1.010 1.00 0.00 H new ATOM 0 HD2 HIS A 29 6.341 5.257 -2.647 1.00 0.00 H new ATOM 0 HE1 HIS A 29 10.439 4.875 -1.619 1.00 0.00 H new ATOM 0 HE2 HIS A 29 8.678 4.368 -3.386 1.00 0.00 H new ATOM 397 N ILE A 30 5.595 5.267 2.487 1.00 0.00 N ATOM 398 CA ILE A 30 5.730 4.386 3.640 1.00 0.00 C ATOM 399 C ILE A 30 4.537 3.442 3.753 1.00 0.00 C ATOM 400 O ILE A 30 4.700 2.241 3.971 1.00 0.00 O ATOM 401 CB ILE A 30 5.861 5.187 4.949 1.00 0.00 C ATOM 402 CG1 ILE A 30 7.155 6.004 4.944 1.00 0.00 C ATOM 403 CG2 ILE A 30 5.822 4.252 6.148 1.00 0.00 C ATOM 404 CD1 ILE A 30 6.998 7.381 4.340 1.00 0.00 C ATOM 0 H ILE A 30 5.784 6.250 2.683 1.00 0.00 H new ATOM 0 HA ILE A 30 6.639 3.804 3.487 1.00 0.00 H new ATOM 0 HB ILE A 30 5.019 5.875 5.023 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.516 6.104 5.968 1.00 0.00 H new ATOM 0 HG13 ILE A 30 7.918 5.458 4.389 1.00 0.00 H new ATOM 0 HG21 ILE A 30 5.916 4.833 7.066 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.876 3.710 6.156 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.646 3.542 6.082 1.00 0.00 H new ATOM 0 HD11 ILE A 30 7.955 7.903 4.370 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.667 7.289 3.306 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.259 7.946 4.908 1.00 0.00 H new ATOM 416 N HIS A 31 3.337 3.993 3.600 1.00 0.00 N ATOM 417 CA HIS A 31 2.116 3.200 3.682 1.00 0.00 C ATOM 418 C HIS A 31 2.142 2.055 2.674 1.00 0.00 C ATOM 419 O HIS A 31 1.873 0.906 3.019 1.00 0.00 O ATOM 420 CB HIS A 31 0.892 4.083 3.437 1.00 0.00 C ATOM 421 CG HIS A 31 -0.405 3.334 3.478 1.00 0.00 C ATOM 422 ND1 HIS A 31 -0.990 2.905 4.651 1.00 0.00 N ATOM 423 CD2 HIS A 31 -1.231 2.939 2.482 1.00 0.00 C ATOM 424 CE1 HIS A 31 -2.119 2.278 4.374 1.00 0.00 C ATOM 425 NE2 HIS A 31 -2.289 2.285 3.064 1.00 0.00 N ATOM 0 H HIS A 31 3.184 4.985 3.419 1.00 0.00 H new ATOM 0 HA HIS A 31 2.054 2.776 4.684 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.869 4.874 4.186 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.992 4.567 2.466 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.085 3.107 1.425 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -2.789 1.835 5.096 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.078 1.872 2.566 1.00 0.00 H new ATOM 433 N GLN A 32 2.468 2.380 1.426 1.00 0.00 N ATOM 434 CA GLN A 32 2.528 1.378 0.368 1.00 0.00 C ATOM 435 C GLN A 32 3.344 0.168 0.810 1.00 0.00 C ATOM 436 O GLN A 32 3.195 -0.925 0.263 1.00 0.00 O ATOM 437 CB GLN A 32 3.134 1.982 -0.900 1.00 0.00 C ATOM 438 CG GLN A 32 2.104 2.602 -1.831 1.00 0.00 C ATOM 439 CD GLN A 32 1.271 1.562 -2.555 1.00 0.00 C ATOM 440 OE1 GLN A 32 1.801 0.584 -3.083 1.00 0.00 O ATOM 441 NE2 GLN A 32 -0.040 1.769 -2.583 1.00 0.00 N ATOM 0 H GLN A 32 2.694 3.328 1.124 1.00 0.00 H new ATOM 0 HA GLN A 32 1.511 1.049 0.155 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.861 2.743 -0.618 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.677 1.206 -1.438 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.446 3.253 -1.256 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.613 3.229 -2.563 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.436 2.594 -2.132 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.651 1.103 -3.056 1.00 0.00 H new ATOM 450 N GLN A 33 4.206 0.371 1.801 1.00 0.00 N ATOM 451 CA GLN A 33 5.046 -0.704 2.314 1.00 0.00 C ATOM 452 C GLN A 33 4.329 -1.477 3.416 1.00 0.00 C ATOM 453 O GLN A 33 4.932 -1.842 4.426 1.00 0.00 O ATOM 454 CB GLN A 33 6.365 -0.140 2.846 1.00 0.00 C ATOM 455 CG GLN A 33 7.248 0.463 1.766 1.00 0.00 C ATOM 456 CD GLN A 33 8.120 -0.570 1.080 1.00 0.00 C ATOM 457 OE1 GLN A 33 8.107 -0.696 -0.145 1.00 0.00 O ATOM 458 NE2 GLN A 33 8.884 -1.318 1.868 1.00 0.00 N ATOM 0 H GLN A 33 4.341 1.270 2.264 1.00 0.00 H new ATOM 0 HA GLN A 33 5.257 -1.389 1.493 1.00 0.00 H new ATOM 0 HB2 GLN A 33 6.149 0.622 3.595 1.00 0.00 H new ATOM 0 HB3 GLN A 33 6.914 -0.936 3.350 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.621 0.955 1.022 1.00 0.00 H new ATOM 0 HG3 GLN A 33 7.882 1.232 2.208 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.864 -1.180 2.878 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.491 -2.030 1.463 1.00 0.00 H new ATOM 467 N SER A 34 3.038 -1.722 3.216 1.00 0.00 N ATOM 468 CA SER A 34 2.237 -2.448 4.195 1.00 0.00 C ATOM 469 C SER A 34 1.453 -3.574 3.528 1.00 0.00 C ATOM 470 O SER A 34 1.260 -4.641 4.111 1.00 0.00 O ATOM 471 CB SER A 34 1.276 -1.494 4.907 1.00 0.00 C ATOM 472 OG SER A 34 0.409 -2.199 5.778 1.00 0.00 O ATOM 0 H SER A 34 2.524 -1.429 2.385 1.00 0.00 H new ATOM 0 HA SER A 34 2.914 -2.885 4.929 1.00 0.00 H new ATOM 0 HB2 SER A 34 1.844 -0.756 5.473 1.00 0.00 H new ATOM 0 HB3 SER A 34 0.689 -0.947 4.169 1.00 0.00 H new ATOM 0 HG SER A 34 -0.194 -1.567 6.222 1.00 0.00 H new ATOM 478 N HIS A 35 1.004 -3.328 2.302 1.00 0.00 N ATOM 479 CA HIS A 35 0.241 -4.321 1.554 1.00 0.00 C ATOM 480 C HIS A 35 1.169 -5.229 0.753 1.00 0.00 C ATOM 481 O HIS A 35 0.891 -5.559 -0.400 1.00 0.00 O ATOM 482 CB HIS A 35 -0.751 -3.632 0.616 1.00 0.00 C ATOM 483 CG HIS A 35 -1.429 -2.445 1.228 1.00 0.00 C ATOM 484 ND1 HIS A 35 -2.435 -2.553 2.164 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.239 -1.119 1.033 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.836 -1.345 2.518 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.125 -0.457 1.846 1.00 0.00 N ATOM 0 H HIS A 35 1.155 -2.450 1.805 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.310 -4.933 2.268 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.226 -3.316 -0.285 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.508 -4.353 0.308 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.524 -0.666 0.363 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.613 -1.121 3.235 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.219 0.556 1.919 1.00 0.00 H new